diff --git a/potentials/pseudo.C_ONCV_PBE_SG15 b/potentials/pseudo.C_ONCV_PBE_SG15 new file mode 100644 index 00000000..0c9222be --- /dev/null +++ b/potentials/pseudo.C_ONCV_PBE_SG15 @@ -0,0 +1,1918 @@ +# This pseudopotential file has been produced using the code +# ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +# scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann +# The code is available through a link at URL www.mat-simresearch.com. +# Documentation with the package provides a full discription of the +# input data below. +# +# +# While it is not required under the terms of the GNU GPL, it is +# suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +# in any publication using these pseudopotentials. +# +# +# Copyright 2015 The Regents of the University of California +# +# This work is licensed under the Creative Commons Attribution-ShareAlike +# 4.0 International License. To view a copy of this license, visit +# http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to +# Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. +# +# This pseudopotential is part of the Schlipf-Gygi norm-conserving +# pseudopotential library. Its construction parameters were tuned to +# reproduce materials of a training set with very high accuracy and +# should be suitable as a general purpose pseudopotential to treat a +# variety of different compounds. For details of the construction and +# testing of the pseudopotential please refer to: +# +# M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) +# http://dx.doi.org/10.1016/j.cpc.2015.05.011 +# +# We kindly ask that you include this reference in all publications +# associated to this pseudopotential. +# +# +# Input file for PP generation: +# +# # ATOM AND REFERENCE CONFIGURATION +# # atsym z nc nv iexc psfile +# C 6.00 1 2 4 fpmd +# # +# # n l f energy (Ha) +# 1 0 2.00 +# 2 0 2.00 +# 2 1 2.00 +# # +# # PSEUDOPOTENTIAL AND OPTIMIZATION +# # lmax +# 1 +# # +# # l, rc, ep, ncon, nbas, qcut +# 0 1.42330 -0.50533 5 8 6.97628 +# 1 1.38975 -0.19424 5 8 8.59046 +# # +# # LOCAL POTENTIAL +# # lloc, lpopt, rc(5), dvloc0 +# 4 5 0.82223 0.00000 +# # +# # VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# # l, nproj, debl +# 0 2 1.09624 +# 1 2 1.27170 +# # +# # MODEL CORE CHARGE +# # icmod, fcfact +# 0 0.00000 +# # +# # LOG DERIVATIVE ANALYSIS +# # epsh1, epsh2, depsh +# -5.00 3.00 0.02 +# # +# # OUTPUT GRID +# # rlmax, drl +# 6.00 0.01 +# # +# # TEST CONFIGURATIONS +# # ncnf +# 0 +# # nvcnf +# # n l f +# +C_ONCV_PBE-1 +# +color +#radii of balls and covalent bonds +-1. -1. +# Nlcc flag +0 +# Atomic number +6 +# Atomic mass +12.01099968 +# Number of valence electrons +4 +#Gaussian core charge parameter rc +1.0 +# Number of potentials +3 +# l-value for state which is local, then type of potential format +2 3 +# Local potential radius +3.2 +# Non-local potential radius +3.2 +# number of points in radial grid +602 +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj +0 2 0.7218622823E+01 0.6690100785E+00 +1 2 -0.8249965422E+01 -0.1429901179E+01 +# l= 0 +0.0 -5.5619338072 2.3136597523 +0.01 -5.5613271269 2.306770973 +0.02 -5.5595256533 2.2858329492 +0.03 -5.5565106605 2.2511205952 +0.04 -5.552263423 2.2029088255 +0.05 -5.5467578832 2.1415793063 +0.06 -5.5399608107 2.0676172759 +0.07 -5.5318320057 1.9816075048 +0.08 -5.5223245478 1.8842294305 +0.09 -5.5113850902 1.7762515113 +0.1 -5.4989541981 1.6585248473 +0.11 -5.4849667317 1.5319761259 +0.12 -5.4693522732 1.3975999522 +0.13 -5.4520355973 1.256450634 +0.14 -5.4329371837 1.1096334907 +0.15 -5.4119737716 0.95829576459 +0.16 -5.3890589549 0.80361721172 +0.17 -5.3641038151 0.64680045627 +0.18 -5.337017592 0.48906119194 +0.19 -5.3077083896 0.3316183141 +0.2 -5.2760839134 0.17568407134 +0.21 -5.2420522381 0.022454314297 +0.22 -5.2055226016 -0.12690106182 +0.23 -5.1664062216 -0.27124741654 +0.24 -5.124617131 -0.40949429974 +0.25 -5.0800730283 -0.54060399148 +0.26 -5.0326961363 -0.66359951197 +0.27 -4.9824140688 -0.77757212406 +0.28 -4.9291606909 -0.88168813665 +0.29 -4.8728769765 -0.97519509555 +0.3 -4.8135118531 -1.0574272291 +0.31 -4.7510230264 -1.1278101258 +0.32 -4.6853777741 -1.185864557 +0.33 -4.6165537088 -1.2312094986 +0.34 -4.5445395309 -1.2635645454 +0.35 -4.4693356442 -1.2827506949 +0.36 -4.3909548687 -1.288691527 +0.37 -4.3094229277 -1.2814121561 +0.38 -4.2247789613 -1.2610381276 +0.39 -4.1370759967 -1.2277936429 +0.4 -4.0463812332 -1.1819982415 +0.41 -3.952776317 -1.1240632626 +0.42 -3.8563575066 -1.0544874328 +0.43 -3.7572357395 -0.97385176327 +0.44 -3.6555365994 -0.88281381205 +0.45 -3.5514001779 -0.78210137005 +0.46 -3.4449808298 -0.6725056329 +0.47 -3.3364468172 -0.55487392206 +0.48 -3.2259798151 -0.430101958 +0.49 -3.1137743869 -0.29912610155 +0.5 -3.0000373177 -0.16291514428 +0.51 -2.8849867403 -0.022461779631 +0.52 -2.7688512208 0.12122564068 +0.53 -2.651868964 0.26713145245 +0.54 -2.5342864393 0.41424112272 +0.55 -2.4163574033 0.56154934377 +0.56 -2.2983415401 0.70806809144 +0.57 -2.1805031333 0.85283401455 +0.58 -2.0631096741 0.99491618126 +0.59 -1.9464303841 1.1334225589 +0.6 -1.8307347092 1.2675064211 +0.61 -1.7162907413 1.3963732692 +0.62 -1.6033637906 1.5192835576 +0.63 -1.4922145525 1.635561325 +0.64 -1.3830977317 1.7445953042 +0.65 -1.2762606481 1.8458416828 +0.66 -1.1719411611 1.9388311169 +0.67 -1.0703666684 2.0231668468 +0.68 -0.97175265325 2.0985266927 +0.69 -0.87630124258 2.1646643489 +0.7 -0.78419961981 2.2214107898 +0.71 -0.69561930648 2.2686711678 +0.72 -0.61071494227 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0.78189889487 +1.03 0.20571283628 0.71763618679 +1.04 0.19468974713 0.65617500298 +1.05 0.18322405869 0.59764025691 +1.06 0.17146545139 0.54212876666 +1.07 0.15955378048 0.48970956639 +1.08 0.14761925444 0.44042662809 +1.09 0.13578021615 0.39429608673 +1.1 0.12414335303 0.35130987984 +1.11 0.11280427911 0.31143887213 +1.12 0.10184763589 0.27463448531 +1.13 0.091346262517 0.24082885952 +1.14 0.081359714211 0.20993520907 +1.15 0.071937226969 0.18185367028 +1.16 0.06311806568 0.15647241716 +1.17 0.05492950145 0.13366685986 +1.18 0.047387808736 0.11330297722 +1.19 0.040500743816 0.095240536661 +1.2 0.034268558559 0.0793339749 +1.21 0.028679731635 0.065432327757 +1.22 0.02371719481 0.053383805875 +1.23 0.019358295956 0.043035458196 +1.24 0.015572467964 0.034235102126 +1.25 0.012324990262 0.026833489736 +1.26 0.009578060204 0.020683468773 +1.27 0.0072895436424 0.015643391488 +1.28 0.0054156693176 0.011578176587 +1.29 0.0039116184969 0.0083565147667 +1.3 0.0027316798311 0.0058570361906 +1.31 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